Version2.1 2021-01-07T01:53:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)NNC(=O)[C@H]3CN(c4ccccc4O3)C(=O)C C17444785 RHF 6-31G(d) (6D,7F) Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)NNC(=O)[C@H]3CN(c4ccccc4O3)C(=O)C C01[X(C24H23F1N4O4)] 162 C1 541 O=C([C@@H]1Oc2ccccc2N(C1)C(=O)C)NNC(=O)c1cc(n(c1C)c1ccc(cc1)F)C O=C([C@@H]1Oc2ccccc2N(C1)C(=O)C)NNC(=O)c1cc(n(c1C)c1ccc(cc1)F)C CC(=O)N1C[C@@H](Oc2ccccc12)C(=O)NNC(=O)c3cc(C)n(c3C)c4ccc(F)cc4 InChIKey=FZHPGACOQBYPIF-JOCHJYFZSA-N InChI=1S/C24H23FN4O4/c1-14-12-19(15(2)29(14)18-10-8-17(25)9-11-18)23(31)26-27-24(32)22-13-28(16(3)30)20-6-4-5-7-21(20)33-22/h4-12,22H,13H2,1-3H3,(H,26,31)(H,27,32)/t22-/m1/s1 InChI=1/C24H23FN4O4/c1-14-12-19(15(2)29(14)18-10-8-17(25)9-11-18)23(31)26-27-24(32)22-13-28(16(3)30)20-6-4-5-7-21(20)33-22/h4-12,22H,13H2,1-3H3,(H,26,31)(H,27,32)/t22-/m1/s1/f/h26-27H Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)NNC(=O)[C@H]3CN(c4ccccc4O3)C(=O)C C01[X(C24H23F1N4O4)] 162 C01 541 O=C([C@@H]1Oc2ccccc2N(C1)C(=O)C)NNC(=O)c1cc(n(c1C)c1ccc(cc1)F)C O=C([C@H]1CN(C(=O)C)[C]2[C]([CH][CH][CH][CH]2)O1)NNC(=O)[C]1[CH]=C(N([C]1C)[C]1[CH][CH][C]([CH][CH]1)F)C C[C]1[C](C=C(C)N1[C]2[CH][CH][C](F)[CH][CH]2)C(=O)NNC(=O)[C@H]3CN([C]4[CH][CH][CH][CH][C]4O3)C(C)=O InChIKey=FZHPGACOQBYPIF-JOCHJYFZSA-N InChI=1S/C24H23FN4O4/c1-14-12-19(15(2)29(14)18-10-8-17(25)9-11-18)23(31)26-27-24(32)22-13-28(16(3)30)20-6-4-5-7-21(20)33-22/h4-12,22H,13H2,1-3H3,(H,26,31)(H,27,32)/t22-/m1/s1 InChI=1/C24H23FN4O4/c1-14-12-19(15(2)29(14)18-10-8-17(25)9-11-18)23(31)26-27-24(32)22-13-28(16(3)30)20-6-4-5-7-21(20)33-22/h4-12,22H,13H2,1-3H3,(H,26,31)(H,27,32)/t22-/m1/s1/f/h26-27H 3166.6439756491 -1538.931012 1-A 25390.4935 118 423 541 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298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 6 6 6 6 7 6 6 6 6 6 6 9 6 6 8 7 7 6 8 6 1 6 7 6 6 6 6 6 6 8 6 8 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 15.99491 14.00307 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
5679.1007 43625.1942 45562.6217 0.99998 0.00587 0.00326 -0.00582 0.99987 -0.01485 -0.00335 0.01483 0.99988 1 0.01525 0.00199 0.00190 0.31779 0.04137 0.03961 16.09 19.78 25.55 43.37 50.65 68.03 88.64 95.05 101.03 113.48 150.05 164.44 180.59 186.60 218.29 221.99 261.60 272.88 288.10 318.23 336.74 353.80 377.62 415.70 457.01 483.31 497.63 524.35 536.63 541.44 569.54 590.10 604.10 645.25 664.56 670.72 682.96 688.18 700.41 758.64 761.31 816.61 861.55 870.74 886.80 906.56 927.82 933.58 948.20 956.63 970.79 984.63 1011.00 1035.43 1065.01 1098.48 1113.57 1138.14 1167.91 1200.61 1230.33 1241.60 1284.31 1292.40 1305.32 1318.66 1342.88 1378.28 1397.68 1401.90 1433.81 1475.91 1547.61 1548.37 1550.84 1563.84 1583.25 1589.64 1593.10 1608.81 1616.08 1641.26 1648.25 1661.49 1676.05 1682.67 1693.40 1700.34 1700.44 1742.47 1778.05 1802.49 1831.74 1832.00 1833.05 1841.31 1878.07 1900.51 1924.39 1947.53 1960.07 1988.59 2000.65 2037.91 2062.92 2070.72 2084.82 2098.98 2108.72 2165.29 2173.79 2197.31 2233.38 2244.86 2255.13 2259.55 2260.39 2276.99 2331.67 2337.29 2340.01 2345.10 2352.48 2358.88 2360.98 2381.98 2386.81 2413.52 2449.34 2474.34 2498.09 2567.71 2575.97 2577.29 2608.35 2621.22 2796.20 2813.14 2847.93 4614.96 4622.47 4638.90 4658.79 4678.62 4688.77 4691.73 4729.99 4739.88 4806.35 4842.54 4844.52 4867.85 4871.21 4872.15 4885.09 4894.41 4901.63 4902.45 4924.47 4967.07 5573.36 5619.36 0.475677 0.503722 0.504666 0.412103 -1538.455335 -1538.427290 -1538.426346 -1538.518909 3.104578D-04
MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)NNC(=O)[C@H]3CN(c4ccccc4O3)C(=O)C C17444785 RHF 6-31G(d) (6D,10F) C1 450.170334 |X|Y|Z| 47.396500 34.410949 148.188874
62.290168 25 6 7 8 20 4 1
|36.858105| |12.729270|36.858105| |7.384295|14.126615|36.858105| |5.113113|8.463888|13.264547|36.858105| |5.177201|8.450854|8.436453|13.924518|36.858105| |7.540225|13.750157|8.639114|8.638577|13.935849|53.358707| |6.342582|7.646201|5.320254|5.312577|7.682445|18.187729|36.858105| |5.268115|5.713114|4.310939|4.291895|5.682063|10.639630|13.736286|36.858105| |4.114564|4.147370|3.312339|3.300962|4.133218|6.994009|7.922507|13.762229|36.858105| |3.772914|3.743837|3.027805|3.022360|3.745102|6.215880|6.937848|8.019234|13.819735|36.858105| |4.089299|4.129919|3.303621|3.303311|4.149368|6.994188|7.922656|6.861714|7.892647|13.820431|36.858105| |5.216736|5.668672|4.292098|4.296933|5.723506|10.640485|13.737390|7.939048|6.861668|8.019231|13.761707|36.858105| |3.055976|2.982057|2.503004|2.498810|2.981928|4.715681|4.677292|5.315110|8.175851|14.355027|8.175936|5.315064|97.533100| 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|2.618967|3.175693|3.850842|4.574858|3.813797|4.312219|2.642877|2.534570|2.161682|1.965851|2.008726|2.298333|3.919572|3.583491|6.063181|10.297189|9.514562|11.507567|15.911596|73.516695| |2.104845|2.466603|2.919274|3.370130|2.898183|3.349798|2.118997|2.005757|1.765993|1.654126|1.711356|1.927131|3.356418|2.828964|4.466524|8.521702|7.001124|10.607013|12.536917|14.391147|36.858105| |1.982146|2.281854|2.663612|2.980200|2.596791|3.072725|1.966502|1.886940|1.672441|1.560737|1.600842|1.786348|3.185626|2.523384|3.746856|6.875581|5.922217|8.251109|9.005546|12.884066|17.564294|0.500000| |1.982216|2.325081|2.674434|3.165645|2.854232|3.261160|2.101551|2.001173|1.777220|1.669183|1.721730|1.923263|3.400317|2.935016|4.092434|8.434222|5.722697|7.439655|7.661501|11.543032|12.495160|0.246711|36.858105| 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|1.525072|1.702789|1.915739|2.095135|1.903970|2.311486|1.528519|1.433368|1.310843|1.273619|1.336356|1.466673|2.647109|1.899183|2.488864|4.794295|3.607850|4.337199|3.192955|4.809183|3.997064|0.103102|3.872598|6.157219|6.827654|7.938606|13.726721|36.858105| |1.696378|1.914774|2.195042|2.414949|2.146177|2.579727|1.680081|1.568051|1.418957|1.370625|1.440417|1.596942|2.827446|2.110929|2.952596|5.663994|4.410140|5.576959|4.046344|5.811863|5.263837|0.130797|4.684182|7.013037|7.884395|6.887084|7.963984|13.824119|36.858105| |1.788792|2.045352|2.360369|2.652883|2.349197|2.779404|1.799132|1.687844|1.517291|1.452566|1.518186|1.689015|2.983881|2.329318|3.334325|6.519930|4.981187|6.634847|5.231028|7.252006|8.024754|0.186108|7.032779|10.741778|13.702320|7.967731|6.904175|7.957461|13.739349|36.858105| |2.018632|2.341265|2.773687|3.139582|2.687709|3.144708|1.994837|1.864158|1.652855|1.568867|1.640171|1.846071|3.194506|2.600919|4.119445|7.859365|6.551861|9.919569|7.939453|9.658935|13.593018|0.259240|7.932787|9.241689|7.874803|5.199865|4.623130|5.282472|8.161997|13.970267|73.516695| |1.583784|1.793800|1.989439|2.249096|2.107101|2.512017|1.677237|1.629205|1.485680|1.404821|1.432395|1.559998|2.917645|2.191315|2.668943|5.246872|3.720707|4.444822|4.007238|6.744899|5.488290|0.156929|7.643451|18.853688|7.780077|6.300201|4.356390|3.724316|3.961611|5.270859|8.372230|36.858105| |1.446952|1.619714|1.782555|1.984535|1.867953|2.257396|1.519878|1.478347|1.359409|1.292579|1.317651|1.425322|2.701864|1.934640|2.313046|4.490113|3.238536|3.810231|3.290756|5.525668|4.328473|0.126088|5.315077|11.499178|6.856126|6.711747|4.650554|3.781972|3.799532|4.714717|7.148743|15.910374|73.516695| |1.616138|1.831669|2.011174|2.280659|2.169951|2.589505|1.740788|1.715028|1.564958|1.465700|1.478727|1.603870|3.045333|2.283011|2.658187|5.183135|3.642277|4.211311|3.878179|7.040708|4.799291|0.139570|6.579966|10.478016|4.997926|4.229839|3.247627|2.902558|3.111213|3.949327|6.874196|12.557931|14.364864|36.858105| |17.549463|8.852322|5.803592|4.429706|4.664310|9.062676|6.321097|5.022101|4.150415|4.043494|4.606156|5.894828|7.357628|3.599584|3.340530|5.144936|4.191034|3.431240|2.282022|4.167108|1.944468|0.050753|1.849294|2.214477|1.581256|1.438604|1.392339|1.466047|1.617900|1.691471|3.352161|1.494548|2.440081|1.518356|0.500000| |17.549873|8.850605|5.801179|4.418409|4.645923|9.031656|6.311462|5.964014|4.643650|4.045862|4.126110|4.975826|7.363270|3.589376|3.335775|5.076244|4.254547|3.489057|2.379457|4.479249|2.002494|0.052887|1.899642|2.260692|1.591226|1.437901|1.378084|1.441710|1.595812|1.690769|3.376732|1.538775|2.501603|1.585719|0.302288|0.500000| |17.594690|9.000671|7.001075|4.663173|4.364796|7.631656|4.693125|4.098039|3.357776|3.117035|3.340091|4.066831|5.896331|3.288277|3.579582|5.292888|4.780538|3.839891|2.519644|4.614200|2.107341|0.055462|1.952001|2.324482|1.660976|1.496834|1.448207|1.536516|1.715307|1.797623|3.622635|1.564239|2.549180|1.585933|0.301555|0.301610|0.500000| |6.480705|8.856546|17.780944|8.464340|5.781450|8.002210|4.169235|3.550936|2.850252|2.634537|2.845999|3.542976|5.021171|4.013447|6.371834|8.151665|9.228316|6.296482|3.782316|6.738653|2.944916|0.075385|2.618126|3.005795|2.150993|1.883904|1.810678|1.950916|2.251826|2.397395|5.056495|1.961437|3.141844|1.962771|0.143879|0.143402|0.198923|0.500000| |5.122628|5.676455|4.457266|4.429174|5.617661|9.797367|8.938704|17.729440|8.914953|5.678498|4.947128|5.652960|9.607557|5.063375|3.446110|5.564945|4.081975|3.456722|2.499947|4.910755|2.115002|0.055616|2.100073|2.470313|1.687028|1.520527|1.427076|1.460130|1.604783|1.741405|3.446157|1.702946|2.734794|1.809071|0.126743|0.167216|0.114223|0.102569|0.500000| |3.547022|3.525952|2.918388|2.907101|3.509206|5.654894|5.624973|8.855924|17.746887|8.959173|5.641332|4.948726|16.724937|3.524203|2.441438|4.125725|2.964017|2.619995|1.906278|3.658758|1.682616|0.044627|1.697365|2.056492|1.416122|1.302685|1.231282|1.249925|1.348553|1.444055|2.787208|1.440107|2.348577|1.527354|0.097595|0.112970|0.083188|0.071246|0.212722|0.500000| |3.518819|3.507207|2.907947|2.909898|3.526543|5.655068|5.625073|4.948751|5.641327|8.959485|17.746899|8.855738|16.725132|3.558325|2.444103|4.218083|2.907920|2.558862|1.788085|3.269641|1.601649|0.041642|1.614579|1.976305|1.400105|1.304988|1.257056|1.289527|1.381392|1.445389|2.753531|1.357537|2.232143|1.393561|0.111751|0.096883|0.082581|0.071096|0.107468|0.124595|0.500000| |5.041285|5.600782|4.420831|4.438631|5.688086|9.798362|8.939166|5.652959|4.947138|5.678580|8.914922|17.729895|9.607591|5.163544|3.453118|5.797006|3.938677|3.319431|2.249211|4.071031|1.960171|0.050124|1.948586|2.334316|1.659897|1.523998|1.467518|1.524306|1.660887|1.743554|3.382696|1.570497|2.555111|1.597151|0.163836|0.125079|0.112714|0.102138|0.124463|0.107468|0.212722|0.500000| |3.622889|4.696164|4.429830|5.749261|8.896430|9.267982|6.529860|6.048552|4.698493|4.123058|4.241554|5.158950|7.466149|17.555012|4.797880|8.671948|4.964590|4.254593|3.123336|6.057496|2.641084|0.066661|2.764711|3.152619|2.118283|1.889827|1.744971|1.767415|1.949485|2.158041|4.254625|2.126295|3.342920|2.259883|0.094644|0.099191|0.086552|0.099283|0.166967|0.113384|0.099379|0.129730|0.500000| |3.595842|4.661713|4.430587|5.793910|8.898922|9.113620|6.331278|4.953565|4.098892|4.023366|4.634485|5.988896|7.320275|17.547828|4.862443|9.153244|4.907508|4.190301|2.939151|5.389404|2.534632|0.063029|2.640341|3.055985|2.112254|1.905772|1.787055|1.826261|2.006078|2.177976|4.243465|2.028617|3.221722|2.090615|0.098718|0.093466|0.086187|0.099634|0.124565|0.096205|0.112869|0.169217|0.302317|0.500000| |3.286938|4.361205|4.634320|6.906631|8.988939|7.685982|4.729755|4.099392|3.358700|3.128404|3.366820|4.113513|5.911768|17.685141|6.765776|14.373591|6.229906|5.361188|3.881374|7.236625|3.242686|0.078635|3.456455|3.808665|2.561197|2.246760|2.060419|2.096151|2.344526|2.630553|5.236780|2.479876|3.838917|2.579048|0.086072|0.086052|0.081810|0.105661|0.113813|0.083029|0.083305|0.114478|0.300039|0.301575|0.500000| |3.765847|4.828666|7.162641|7.469142|4.948883|5.766872|3.231998|2.926713|2.413698|2.211883|2.326079|2.775186|4.315688|3.895066|9.318269|10.994474|26.058266|13.039914|6.919263|11.934887|4.539119|0.113183|3.706974|4.016578|2.824060|2.361566|2.219270|2.403479|2.894001|3.234049|7.406507|2.541016|3.965717|2.526859|0.090019|0.094705|0.108145|0.224801|0.087206|0.062084|0.058774|0.078671|0.097190|0.092778|0.113348|0.500000| |2.578419|3.104576|3.940550|4.548124|3.554063|4.056824|2.455106|2.226775|1.925895|1.824746|1.938102|2.245547|3.649064|3.226249|6.700491|11.631177|12.885506|26.097487|9.394095|10.878688|7.423968|0.157127|5.314234|5.662313|4.309309|3.391087|3.203878|3.657197|4.901620|5.666276|15.441750|3.255972|5.034902|2.976013|0.066077|0.065587|0.072808|0.114750|0.064131|0.049917|0.050403|0.065168|0.079413|0.081064|0.100821|0.192242|0.500000| |2.007554|2.356320|2.679686|3.180035|2.920552|3.338172|2.164209|2.091282|1.854754|1.724094|1.759791|1.958494|3.510814|3.041892|3.997783|8.084964|5.463147|6.681728|7.111434|12.749518|8.931972|0.214892|17.746555|12.344795|5.718782|4.205106|3.335213|3.196793|3.721709|5.085205|10.211852|7.274163|8.889413|7.910478|0.051748|0.054014|0.054570|0.072053|0.061625|0.049503|0.045569|0.054473|0.081413|0.074862|0.099485|0.101212|0.125444|0.500000| |2.065082|2.452989|2.825942|3.443544|3.123036|3.491342|2.239738|2.102970|1.862328|1.760978|1.834089|2.062675|3.571513|3.278512|4.572776|10.198680|6.038862|7.597775|6.995784|10.402282|8.887604|0.174243|17.562249|12.426795|7.046740|4.973596|3.966993|3.874096|4.643295|6.566857|12.757357|5.909394|7.951021|5.239029|0.053847|0.054547|0.056051|0.075752|0.060684|0.048998|0.047839|0.058510|0.083938|0.082299|0.110533|0.104795|0.155888|0.302448|0.500000| |1.428186|1.600450|1.765080|1.971199|1.852290|2.231609|1.500850|1.435656|1.322952|1.275578|1.318274|1.429658|2.666558|1.922367|2.313824|4.579818|3.208060|3.769293|3.055037|4.898109|3.951383|0.105249|4.705421|9.575596|8.946253|17.817995|8.950806|5.654087|4.967165|5.671614|7.461398|6.807466|14.387225|4.525050|0.038023|0.038148|0.039329|0.048666|0.040911|0.035394|0.035190|0.040591|0.050891|0.050959|0.059803|0.060078|0.081628|0.111736|0.124914|0.500000| |1.344942|1.489677|1.641470|1.796763|1.677438|2.050245|1.380567|1.308384|1.210850|1.179817|1.229830|1.332237|2.474250|1.710275|2.080945|4.039262|2.923337|3.386041|2.576095|4.067165|3.154832|0.083740|3.333661|5.636873|5.638713|8.964853|17.727829|8.894742|5.656011|4.969026|6.519018|3.769820|7.388333|2.912669|0.036104|0.035662|0.037341|0.045826|0.036956|0.032274|0.033105|0.038216|0.044837|0.046031|0.052291|0.054875|0.075709|0.079846|0.092342|0.216414|0.500000| |1.461121|1.617143|1.809019|1.953794|1.781460|2.185028|1.451583|1.359178|1.248342|1.218781|1.281685|1.402240|2.540950|1.768341|2.282147|4.341956|3.304869|3.875307|2.790433|4.262931|3.335963|0.087156|3.199195|4.905351|4.928839|5.644106|8.888469|17.722640|8.952949|5.656936|7.592128|3.086772|5.619010|2.496518|0.039212|0.038312|0.041025|0.051400|0.038307|0.033059|0.034506|0.040610|0.045722|0.047602|0.053653|0.061674|0.090494|0.075544|0.089649|0.124216|0.213786|0.500000| |1.766984|1.989151|2.300741|2.494955|2.185475|2.643731|1.710280|1.586694|1.431452|1.384619|1.461181|1.627193|2.849781|2.110158|3.043294|5.694320|4.667390|5.888451|4.022243|5.728854|4.872887|0.121755|4.098284|5.720561|5.644441|4.961121|5.639823|8.875712|17.733956|8.988853|13.475949|3.341995|5.662207|2.749156|0.046798|0.045869|0.050037|0.066514|0.045039|0.037680|0.038939|0.047236|0.053829|0.055779|0.064460|0.085174|0.149054|0.093231|0.113977|0.107796|0.123822|0.213687|0.500000| |1.679283|1.918555|2.096351|2.416706|2.332914|2.753117|1.855997|1.828649|1.667148|1.560378|1.574047|1.708346|3.234762|2.510699|2.815670|5.608444|3.744742|4.247484|3.884147|7.164642|4.569987|0.124954|6.662344|9.399763|4.605732|3.936345|3.069539|2.761623|2.960008|3.719028|6.558560|8.782806|10.908475|17.577031|0.043896|0.045786|0.045394|0.056104|0.053498|0.045118|0.041127|0.047160|0.069322|0.063672|0.079906|0.071534|0.082975|0.237177|0.159116|0.116694|0.076927|0.066412|0.073227|0.500000| |1.489431|1.669051|1.812422|2.028003|1.948418|2.357313|1.602883|1.589229|1.464379|1.375098|1.381415|1.485217|2.877908|2.051082|2.314198|4.460692|3.167856|3.593246|3.196647|5.823715|3.822383|0.112516|4.820421|7.766882|4.188820|3.803536|2.994873|2.647406|2.761808|3.363114|5.754869|9.061961|13.914252|17.650396|0.039027|0.040773|0.040626|0.049222|0.046468|0.039919|0.036294|0.040995|0.056828|0.052677|0.063461|0.061684|0.071003|0.151985|0.113315|0.116936|0.076587|0.064212|0.068224|0.299905|0.500000| |1.692835|1.920094|2.119876|2.390660|2.251922|2.693871|1.799211|1.781636|1.615372|1.500461|1.507746|1.640887|3.106938|2.333059|2.786475|5.316866|3.886690|4.515308|4.306681|8.132498|5.227105|0.161694|6.571924|9.129101|4.563642|3.748854|2.982484|2.758051|3.030216|3.853697|7.082239|8.797984|11.126368|17.563439|0.043832|0.046289|0.046296|0.057716|0.052709|0.043886|0.039270|0.045201|0.064453|0.058655|0.072733|0.075961|0.086521|0.237710|0.139411|0.106663|0.073950|0.066398|0.075874|0.301257|0.300724|0.500000|
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